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Search term: MF = 'C_{29}H_{27}FN_{4}O_{3}'
ChemSpider 2D Image | N-(1-{[1-(4-Fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)benzamide | C29H27FN4O3

N-(1-{[1-(4-Fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)benzamide

  • Molecular FormulaC29H27FN4O3
  • Average mass498.548 Da
  • Monoisotopic mass498.206726 Da
  • ChemSpider ID10975203

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Benzamide, N-[1-[[1-(4-fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl]-4-piperidinyl]- [ACD/Index Name]
N-(1-{[1-(4-Fluorophenyl)-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)benzamide [ACD/IUPAC Name]
N-(1-{[1-(4-Fluorophényl)-3-(3-méthoxyphényl)-1H-pyrazol-4-yl]carbonyl}-4-pipéridinyl)benzamide [French] [ACD/IUPAC Name]
N-(1-{[1-(4-Fluorphenyl)-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinyl)benzamid [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 740.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 401.6±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 140.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1520.86
ACD/KOC (pH 5.5): 6596.88
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1520.86
ACD/KOC (pH 7.4): 6596.88
Polar Surface Area: 76 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 390.3±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  714.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-017  (Modified Grain method)
    Subcooled liquid VP: 6.82E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1676
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15726 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.566E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -18.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3805
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0984
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7597
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.09E-012 Pa (6.82E-014 mm Hg)
  Log Koa (Koawin est  ): 22.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+005 
       Octanol/air (Koa) model:  7.19E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3300 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.608E+005
      Log Koc:  5.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.582 (BCF = 381.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.601E+016  hours   (3.584E+015 days)
    Half-Life from Model Lake : 9.382E+017  hours   (3.909E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.97e-007       2.64         1000       
   Water     3.81            4.32e+003    1000       
   Soil      93              8.64e+003    1000       
   Sediment  3.2             3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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